Semiconductor-to-metal phase transition in monolayer ZrS2: GGA+U study | Zendy

Ashok Kumar | Zendy; Haiying He | Zendy; Ravindra Pandey | Zendy; P. K. Ahluwalia | Zendy; K. Tankeshwar | Zendy

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Semiconductor-to-metal phase transition in monolayer ZrS2: GGA+U study

Author(s) -

Ashok Kumar,

Haiying He,

Ravindra Pandey,

P. K. Ahluwalia,

K. Tankeshwar

Publication year - 2015

Publication title -

aip conference proceedings

Language(s) - English

Resource type - Conference proceedings

SCImago Journal Rank - 0.177

H-Index - 75

eISSN - 1551-7616

pISSN - 0094-243X

DOI - 10.1063/1.4917996

Subject(s) - monolayer , condensed matter physics , semiconductor , materials science , density functional theory , band gap , transition metal , phase transition , direct and indirect band gaps , phase (matter) , nanotechnology , chemical physics , chemistry , optoelectronics , computational chemistry , physics , biochemistry , organic chemistry , catalysis

We report structural and electronic properties of ZrS2 monolayer within density functional theory (DFT) by inclusion of Hubbard on-site Coulomb and exchange interactions. The importance of on-site interactions for both ZrS2 bulk and monolayer has been highlighted that significantly improves the electronic band-gap. It is demonstrated that mechanical strain induces structural phase transition that results in semiconductor-to-metal transition in monolayer ZrS2. This phenomenon has important implications in technological applications such as flexible, low power and transparent electronic devices.

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